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Molecule
3-Methoxybenzylamine
CAS: 5071-96-5 · C8H11NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5071-96-5
- Molecular Formula
- C8H11NO
- Molecular Mass
- 137.18 g/mol
Identifiers
CAS Registry Number
5071-96-5
SMILES
COc1cccc(CN)c1
InChI Key
GRRIMVWABNHKBX-UHFFFAOYSA-N
InChI
InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3
Names and Synonyms
- 3-Methoxybenzylamine Synonym
- Benzenemethanamine, 3-methoxy- Synonym
- Benzylamine, m-methoxy- Synonym
- 3-Methoxybenzenemethanamine Synonym
- 3-Methoxybenzylamine Synonym
- m-Methoxybenzylamine Synonym
- (3-Methoxyphenyl)methanamine Synonym
- [(3-Methoxyphenyl)methyl]amine Synonym
- NSC 162042 Synonym
- [[3-(Methyloxy)phenyl]methyl]amine Synonym
- 1-[3-(Methyloxy)phenyl]methanamine Synonym
- 1-(3-Methoxyphenyl)methanamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.18 g/mol | CAS Common Chemistry |
| 137.18200000000002 g/mol | RDKit | |
| 137.182 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=CC(=C1)CN)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11NO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GRRIMVWABNHKBX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methoxybenzylamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 1.1539 | RDKit |
| Molar Refractivity | 40.88540000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 137.084063972 g/mol | RDKit |
| Boiling Point | 131 °C @ 26 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 137.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11NO.
